Experimental and theoretical investigation of the B̃ 1A′ - X̃1A′ electronic transition of CuSH

D. L. Kokkin; N. J. Reilly; M. C. McCarthy; J. F. Stanton

doi:10.1016/j.jms.2011.03.023

Experimental and theoretical investigation of the B̃ ¹A′ - X̃¹A′ electronic transition of CuSH

D. L. Kokkin
, N. J. Reilly
, M. C. McCarthy
, J. F. Stanton

Chemistry

Harvard-Smithsonian Ctr. for A.
Harvard University
University of Texas at Austin

Research output: Contribution to journal › Article › peer-review

Abstract

By means of resonant two-color two-photon ionization time-of-flight mass spectroscopy, the jet-cooled spectrum of the B̃¹A′ - X̃¹A′ transition of CuSH and CuSD, exhibiting an origin near 434 nm, has been measured. The carrier of the spectrum is confirmed to be CuSH, formed in a discharge between copper electrodes through H₂S diluted in argon, on the basis of isotope analysis and comparison with ab initio calculations. Guided by coupled-cluster calculations of the X̃ and B̃-states for both isotopologues, all of the observed bands are readily assigned to transitions involving the Cu-S stretch and Cu-S-H bend.

Original language	English
Pages (from-to)	23-27
Number of pages	5
Journal	Journal of Molecular Spectroscopy
Volume	268
Issue number	1-2
DOIs	https://doi.org/10.1016/j.jms.2011.03.023
State	Published - Jul 2011

ASJC Scopus Subject Areas

Atomic and Molecular Physics, and Optics
Spectroscopy
Physical and Theoretical Chemistry

Keywords

Electronic spectroscopy
Equation-of-motion coupled-cluster
Metal hydrosulfides

Access to Document

10.1016/j.jms.2011.03.023

Cite this

@article{a4a315b499a7478bb3510dbb3274d717,

title = "Experimental and theoretical investigation of the {\~B} 1A′ - {\~X}1A′ electronic transition of CuSH",

abstract = "By means of resonant two-color two-photon ionization time-of-flight mass spectroscopy, the jet-cooled spectrum of the {\~B}1A′ - {\~X}1A′ transition of CuSH and CuSD, exhibiting an origin near 434 nm, has been measured. The carrier of the spectrum is confirmed to be CuSH, formed in a discharge between copper electrodes through H2S diluted in argon, on the basis of isotope analysis and comparison with ab initio calculations. Guided by coupled-cluster calculations of the {\~X} and {\~B}-states for both isotopologues, all of the observed bands are readily assigned to transitions involving the Cu-S stretch and Cu-S-H bend.",

keywords = "Electronic spectroscopy, Equation-of-motion coupled-cluster, Metal hydrosulfides",

author = "Kokkin, \{D. L.\} and Reilly, \{N. J.\} and McCarthy, \{M. C.\} and Stanton, \{J. F.\}",

year = "2011",

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doi = "10.1016/j.jms.2011.03.023",

language = "English",

volume = "268",

pages = "23--27",

journal = "Journal of Molecular Spectroscopy",

issn = "0022-2852",

publisher = "Academic Press Inc.",

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TY - JOUR

T1 - Experimental and theoretical investigation of the B̃ 1A′ - X̃1A′ electronic transition of CuSH

AU - Kokkin, D. L.

AU - Reilly, N. J.

AU - McCarthy, M. C.

AU - Stanton, J. F.

PY - 2011/7

Y1 - 2011/7

N2 - By means of resonant two-color two-photon ionization time-of-flight mass spectroscopy, the jet-cooled spectrum of the B̃1A′ - X̃1A′ transition of CuSH and CuSD, exhibiting an origin near 434 nm, has been measured. The carrier of the spectrum is confirmed to be CuSH, formed in a discharge between copper electrodes through H2S diluted in argon, on the basis of isotope analysis and comparison with ab initio calculations. Guided by coupled-cluster calculations of the X̃ and B̃-states for both isotopologues, all of the observed bands are readily assigned to transitions involving the Cu-S stretch and Cu-S-H bend.

AB - By means of resonant two-color two-photon ionization time-of-flight mass spectroscopy, the jet-cooled spectrum of the B̃1A′ - X̃1A′ transition of CuSH and CuSD, exhibiting an origin near 434 nm, has been measured. The carrier of the spectrum is confirmed to be CuSH, formed in a discharge between copper electrodes through H2S diluted in argon, on the basis of isotope analysis and comparison with ab initio calculations. Guided by coupled-cluster calculations of the X̃ and B̃-states for both isotopologues, all of the observed bands are readily assigned to transitions involving the Cu-S stretch and Cu-S-H bend.

KW - Electronic spectroscopy

KW - Equation-of-motion coupled-cluster

KW - Metal hydrosulfides

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